Challenges in Molecular Structure Determination

Spectrochemical analysis is a powerful instrumental principle for the determination of the chemical elements and their species in a variety of sample types of different size, at widely di€erent concentration levels and with very di€ering cost performance ratios and time consumption. In addition, not only monoelement but also multielement determinations are possible with widely di€ering precision and accuracy using the various di€erent methods.

This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest.